bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate

C28H45N2O4P — CID 70425594

IUPACbis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate
SMILESCC(=Cc1ccc(COP(=O)(O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.CNC.CNC
InChIInChI=1S/C24H31O4P.2C2H7N/c1-17(14-18-6-8-19(9-7-18)16-28-29(25,26)27)20-10-11-21-22(15-20)24(4,5)13-12-23(21,2)3;2*1-3-2/h6-11,14-15H,12-13,16H2,1-5H3,(H2,25,26,27);2*3H,1-2H3
InChIKeyLBEGAXFMGKFOLS-UHFFFAOYSA-N
MW504.65 g/mol
LogP5.88
Rot. Bonds5

About bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate

bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate (PubChem CID 70425594) has the molecular formula C28H45N2O4P and a molecular weight of 504.65 g/mol. Its IUPAC name is bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Namebis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate
PubChem CID70425594
Molecular FormulaC28H45N2O4P
Molecular Weight504.65 g/mol
Exact Mass504.31
IUPAC Namebis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate
SMILESCC(=Cc1ccc(COP(=O)(O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.CNC.CNC
InChIInChI=1S/C24H31O4P.2C2H7N/c1-17(14-18-6-8-19(9-7-18)16-28-29(25,26)27)20-10-11-21-22(15-20)24(4,5)13-12-23(21,2)3;2*1-3-2/h6-11,14-15H,12-13,16H2,1-5H3,(H2,25,26,27);2*3H,1-2H3
InChIKeyLBEGAXFMGKFOLS-UHFFFAOYSA-N
XLogP5.88
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.65
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate?
The IUPAC name of bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate (CID 70425594) is bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate.
What is the SMILES notation for bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate?
The canonical SMILES for bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate is CC(=Cc1ccc(COP(=O)(O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C.CNC.CNC.
What is the InChIKey of bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate?
The InChIKey is LBEGAXFMGKFOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31O4P.2C2H7N/c1-17(14-18-6-8-19(9-7-18)16-28-29(25,26)27)20-10-11-21-22(15-20)24(4,5)13-12-23(21,2)3;2*1-3-2/h6-11,14-15H,12-13,16H2,1-5H3,(H2,25,26,27);2*3H,1-2H3.
What are the key properties of bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate?
bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate has a molecular weight of 504.65 g/mol, XLogP of 5.88, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-methylmethanamine);[4-[2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]phenyl]methyl dihydrogen phosphate is sourced from PubChem (CID 70425594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).